[6-(trifluoromethyl)-2-pyridinyl] N-[[(3S,3aS,6aR)-5-methyl-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]carbamate

C28H29F3N4O3S — CID 67411953

IUPAC[6-(trifluoromethyl)-2-pyridinyl] N-[[(3S,3aS,6aR)-5-methyl-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]carbamate
SMILESCc1cccc(-c2sc(C)nc2C(=O)N2C[C@@H]3CC(C)C[C@@H]3[C@H]2CNC(=O)Oc2cccc(C(F)(F)F)n2)c1
InChIInChI=1S/C28H29F3N4O3S/c1-15-6-4-7-18(10-15)25-24(33-17(3)39-25)26(36)35-14-19-11-16(2)12-20(19)21(35)13-32-27(37)38-23-9-5-8-22(34-23)28(29,30)31/h4-10,16,19-21H,11-14H2,1-3H3,(H,32,37)/t16?,19-,20-,21+/m0/s1
InChIKeyTVUMPYBYBMKFJA-GSPFLADASA-N
MW558.63 g/mol
LogP6.12
Rot. Bonds5

About [6-(trifluoromethyl)-2-pyridinyl] N-[[(3S,3aS,6aR)-5-methyl-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]carbamate

[6-(trifluoromethyl)-2-pyridinyl] N-[[(3S,3aS,6aR)-5-methyl-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]carbamate (PubChem CID 67411953) has the molecular formula C28H29F3N4O3S and a molecular weight of 558.63 g/mol. Its IUPAC name is [6-(trifluoromethyl)-2-pyridinyl] N-[[(3S,3aS,6aR)-5-methyl-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]carbamate.

Molecular Properties

Compound Name[6-(trifluoromethyl)-2-pyridinyl] N-[[(3S,3aS,6aR)-5-methyl-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]carbamate
PubChem CID67411953
Molecular FormulaC28H29F3N4O3S
Molecular Weight558.63 g/mol
Exact Mass558.19
IUPAC Name[6-(trifluoromethyl)-2-pyridinyl] N-[[(3S,3aS,6aR)-5-methyl-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]carbamate
SMILESCc1cccc(-c2sc(C)nc2C(=O)N2C[C@@H]3CC(C)C[C@@H]3[C@H]2CNC(=O)Oc2cccc(C(F)(F)F)n2)c1
InChIInChI=1S/C28H29F3N4O3S/c1-15-6-4-7-18(10-15)25-24(33-17(3)39-25)26(36)35-14-19-11-16(2)12-20(19)21(35)13-32-27(37)38-23-9-5-8-22(34-23)28(29,30)31/h4-10,16,19-21H,11-14H2,1-3H3,(H,32,37)/t16?,19-,20-,21+/m0/s1
InChIKeyTVUMPYBYBMKFJA-GSPFLADASA-N
XLogP6.12
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.63
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [6-(trifluoromethyl)-2-pyridinyl] N-[[(3S,3aS,6aR)-5-methyl-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-(trifluoromethyl)-2-pyridinyl] N-[[(3S,3aS,6aR)-5-methyl-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]carbamate?
The IUPAC name of [6-(trifluoromethyl)-2-pyridinyl] N-[[(3S,3aS,6aR)-5-methyl-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]carbamate (CID 67411953) is [6-(trifluoromethyl)-2-pyridinyl] N-[[(3S,3aS,6aR)-5-methyl-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]carbamate.
What is the SMILES notation for [6-(trifluoromethyl)-2-pyridinyl] N-[[(3S,3aS,6aR)-5-methyl-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]carbamate?
The canonical SMILES for [6-(trifluoromethyl)-2-pyridinyl] N-[[(3S,3aS,6aR)-5-methyl-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]carbamate is Cc1cccc(-c2sc(C)nc2C(=O)N2C[C@@H]3CC(C)C[C@@H]3[C@H]2CNC(=O)Oc2cccc(C(F)(F)F)n2)c1.
What is the InChIKey of [6-(trifluoromethyl)-2-pyridinyl] N-[[(3S,3aS,6aR)-5-methyl-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]carbamate?
The InChIKey is TVUMPYBYBMKFJA-GSPFLADASA-N. The full InChI is InChI=1S/C28H29F3N4O3S/c1-15-6-4-7-18(10-15)25-24(33-17(3)39-25)26(36)35-14-19-11-16(2)12-20(19)21(35)13-32-27(37)38-23-9-5-8-22(34-23)28(29,30)31/h4-10,16,19-21H,11-14H2,1-3H3,(H,32,37)/t16?,19-,20-,21+/m0/s1.
What are the key properties of [6-(trifluoromethyl)-2-pyridinyl] N-[[(3S,3aS,6aR)-5-methyl-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]carbamate?
[6-(trifluoromethyl)-2-pyridinyl] N-[[(3S,3aS,6aR)-5-methyl-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]carbamate has a molecular weight of 558.63 g/mol, XLogP of 6.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(trifluoromethyl)-2-pyridinyl] N-[[(3S,3aS,6aR)-5-methyl-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]carbamate is sourced from PubChem (CID 67411953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).